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PUBCHEM-ZINC05426592

 MMsINC code: MMs03267131
Type: Neutral
Formula: C21H25NO
SMILES:   OC1CCCN(CC=C)C1C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H25NO/c1-2-15-22-16-9-14-19(23)21(22)20(17-10-5-3-6-11-17)18-12-7-4-8-13-18/h2-8,10-13,19-21,23H,1,9,14-16H2/t19-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.69 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.437 g/mol  logS: -3.80633  SlogP: 3.8298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.396996  Sterimol/B1: 2.18943  Sterimol/B2: 4.89288  Sterimol/B3: 5.93841
  Sterimol/B4: 6.70302  Sterimol/L: 13.5099 
 
 Surface and Volume Properties
  Accessible surface: 533.976  Positive charged surface: 354.159  Negative charged surface: 179.816  Volume: 322.875
  Hydrophobic surface: 469.394  Hydrophilic surface: 64.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03267132
PUBCHEM-ZINC05426592